(4aS,6aS,12aS,12bS)-11-chloro-4,4,12b-trimethyl-9,10-bis(phenylmethoxy)-6a-(phenylselanylmethyl)-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthen-12-ol

C41H45ClO4Se — CID 11285534

IUPAC(4aS,6aS,12aS,12bS)-11-chloro-4,4,12b-trimethyl-9,10-bis(phenylmethoxy)-6a-(phenylselanylmethyl)-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthen-12-ol
SMILESCC1(C)CCC[C@@]2(C)[C@H]1CC[C@]1(C[Se]c3ccccc3)Oc3cc(OCc4ccccc4)c(OCc4ccccc4)c(Cl)c3C(O)[C@@H]12
InChIInChI=1S/C41H45ClO4Se/c1-39(2)21-13-22-40(3)33(39)20-23-41(27-47-30-18-11-6-12-19-30)38(40)36(43)34-31(46-41)24-32(44-25-28-14-7-4-8-15-28)37(35(34)42)45-26-29-16-9-5-10-17-29/h4-12,14-19,24,33,36,38,43H,13,20-23,25-27H2,1-3H3/t33-,36?,38+,40-,41+/m0/s1
InChIKeyJVCKPWZLFYOKEP-MBJIDRTLSA-N
MW716.22 g/mol
LogP9.35
Rot. Bonds9

About (4aS,6aS,12aS,12bS)-11-chloro-4,4,12b-trimethyl-9,10-bis(phenylmethoxy)-6a-(phenylselanylmethyl)-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthen-12-ol

(4aS,6aS,12aS,12bS)-11-chloro-4,4,12b-trimethyl-9,10-bis(phenylmethoxy)-6a-(phenylselanylmethyl)-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthen-12-ol (PubChem CID 11285534) has the molecular formula C41H45ClO4Se and a molecular weight of 716.22 g/mol. Its IUPAC name is (4aS,6aS,12aS,12bS)-11-chloro-4,4,12b-trimethyl-9,10-bis(phenylmethoxy)-6a-(phenylselanylmethyl)-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthen-12-ol.

Molecular Properties

Compound Name(4aS,6aS,12aS,12bS)-11-chloro-4,4,12b-trimethyl-9,10-bis(phenylmethoxy)-6a-(phenylselanylmethyl)-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthen-12-ol
PubChem CID11285534
Molecular FormulaC41H45ClO4Se
Molecular Weight716.22 g/mol
Exact Mass716.22
IUPAC Name(4aS,6aS,12aS,12bS)-11-chloro-4,4,12b-trimethyl-9,10-bis(phenylmethoxy)-6a-(phenylselanylmethyl)-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthen-12-ol
SMILESCC1(C)CCC[C@@]2(C)[C@H]1CC[C@]1(C[Se]c3ccccc3)Oc3cc(OCc4ccccc4)c(OCc4ccccc4)c(Cl)c3C(O)[C@@H]12
InChIInChI=1S/C41H45ClO4Se/c1-39(2)21-13-22-40(3)33(39)20-23-41(27-47-30-18-11-6-12-19-30)38(40)36(43)34-31(46-41)24-32(44-25-28-14-7-4-8-15-28)37(35(34)42)45-26-29-16-9-5-10-17-29/h4-12,14-19,24,33,36,38,43H,13,20-23,25-27H2,1-3H3/t33-,36?,38+,40-,41+/m0/s1
InChIKeyJVCKPWZLFYOKEP-MBJIDRTLSA-N
XLogP9.35
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.22
LogP ≤ 59.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (4aS,6aS,12aS,12bS)-11-chloro-4,4,12b-trimethyl-9,10-bis(phenylmethoxy)-6a-(phenylselanylmethyl)-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthen-12-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(4aS,6aS,12aS,12bS)-11-chloro-4,4,6a,12b-tetramethyl-9,10-bis(phenylmethoxy)-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthen-12-yl] acetate
CID 11365453
(6aS,12aR,12bS)-4,4,12b-trimethyl-9,10-bis(phenylmethoxy)-6a-(phenylselanylmethyl)-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthene
CID 11006871
(6R,6aR,12aR,12bS)-4,4,6a,12b-tetramethyl-9,10-bis(phenylmethoxy)-6-phenylselanyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthene
CID 11039635
(4aR,8R,8aR)-8-[[2,5-bis(phenylmethoxy)phenyl]methyl]-4,4,8a-trimethyl-7-methylidene-2,3,4a,5,6,8-hexahydro-1H-naphthalene
CID 11488798
(4bR,8aR)-4b,8,8-trimethyl-3-phenylmethoxy-5,6,7,8a,9,10-hexahydrophenanthren-2-ol
CID 638504
(1R,2R)-7-chloro-2-(dibenzylamino)-8-fluoro-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-ol
CID 162756753
(2,2,6,6-tetramethylcyclohexyl)oxymethylbenzene
CID 121352123
2,3,6,7,10,11-hexakis(phenylmethoxy)triphenylene
CID 11040205
[(4aS,6aS,12S,12aR,12bS)-9-hydroxy-12-(hydroxymethyl)-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthen-10-yl] 2,2-dimethylpropanoate
CID 177269951
(4aS,6aS,12S,12aR,12bS)-4,4,6a,12b-tetramethyl-12-(1-nitroethyl)-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthene-9,10-diol
CID 10811171
N-benzyl-N-[(1R)-2,2-dimethylcyclopentyl]-2-methoxyacetamide
CID 96529658
(1aS,2S,7R,7aR)-3-phenylmethoxy-1a,2,7,7a-tetrahydronaphtho[2,3-b]oxirene-2,7-diol
CID 101352862

Frequently Asked Questions

What is the IUPAC name of (4aS,6aS,12aS,12bS)-11-chloro-4,4,12b-trimethyl-9,10-bis(phenylmethoxy)-6a-(phenylselanylmethyl)-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthen-12-ol?
The IUPAC name of (4aS,6aS,12aS,12bS)-11-chloro-4,4,12b-trimethyl-9,10-bis(phenylmethoxy)-6a-(phenylselanylmethyl)-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthen-12-ol (CID 11285534) is (4aS,6aS,12aS,12bS)-11-chloro-4,4,12b-trimethyl-9,10-bis(phenylmethoxy)-6a-(phenylselanylmethyl)-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthen-12-ol.
What is the SMILES notation for (4aS,6aS,12aS,12bS)-11-chloro-4,4,12b-trimethyl-9,10-bis(phenylmethoxy)-6a-(phenylselanylmethyl)-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthen-12-ol?
The canonical SMILES for (4aS,6aS,12aS,12bS)-11-chloro-4,4,12b-trimethyl-9,10-bis(phenylmethoxy)-6a-(phenylselanylmethyl)-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthen-12-ol is CC1(C)CCC[C@@]2(C)[C@H]1CC[C@]1(C[Se]c3ccccc3)Oc3cc(OCc4ccccc4)c(OCc4ccccc4)c(Cl)c3C(O)[C@@H]12.
What is the InChIKey of (4aS,6aS,12aS,12bS)-11-chloro-4,4,12b-trimethyl-9,10-bis(phenylmethoxy)-6a-(phenylselanylmethyl)-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthen-12-ol?
The InChIKey is JVCKPWZLFYOKEP-MBJIDRTLSA-N. The full InChI is InChI=1S/C41H45ClO4Se/c1-39(2)21-13-22-40(3)33(39)20-23-41(27-47-30-18-11-6-12-19-30)38(40)36(43)34-31(46-41)24-32(44-25-28-14-7-4-8-15-28)37(35(34)42)45-26-29-16-9-5-10-17-29/h4-12,14-19,24,33,36,38,43H,13,20-23,25-27H2,1-3H3/t33-,36?,38+,40-,41+/m0/s1.
What are the key properties of (4aS,6aS,12aS,12bS)-11-chloro-4,4,12b-trimethyl-9,10-bis(phenylmethoxy)-6a-(phenylselanylmethyl)-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthen-12-ol?
(4aS,6aS,12aS,12bS)-11-chloro-4,4,12b-trimethyl-9,10-bis(phenylmethoxy)-6a-(phenylselanylmethyl)-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthen-12-ol has a molecular weight of 716.22 g/mol, XLogP of 9.35, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,6aS,12aS,12bS)-11-chloro-4,4,12b-trimethyl-9,10-bis(phenylmethoxy)-6a-(phenylselanylmethyl)-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthen-12-ol is sourced from PubChem (CID 11285534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).